[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate

C14H15F2NO3S — CID 2093832

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H15F2NO3S/c1-9(2)7-13(19)20-8-12(18)17-10-3-5-11(6-4-10)21-14(15)16/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyDJLGIISFYWHURL-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.45
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2093832) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2093832
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H15F2NO3S/c1-9(2)7-13(19)20-8-12(18)17-10-3-5-11(6-4-10)21-14(15)16/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyDJLGIISFYWHURL-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate (CID 2093832) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is DJLGIISFYWHURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c1-9(2)7-13(19)20-8-12(18)17-10-3-5-11(6-4-10)21-14(15)16/h3-7,14H,8H2,1-2H3,(H,17,18).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 315.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2093832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).